Chemical : Benzothiazolium, 3-ethyl-2-[2-[[3-(2-hydroxyethyl)-6-methoxy-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
Casrn : 63815-94-1 |
MolName : Benzothiazolium, 3-ethyl-2-[2-[[3-(2-hydroxyethyl)-6-methoxy-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1) |
MolecularFormula : I.C27H33N2O3S2 |
Smiles : CCC(C=C1Sc(cc(c(C)c2)OC)c2N1CCO)=Cc1[n+](CC)c(cc(C)c(OC)c2)c2s1.[I-] |
InChI : InChI=1S/C27H33N2O3S2.HI/c1-7-19(13-26-28(8-2)20-11-17(3)22(31-5)15-24(20)33-26)14-27-29(9-10-30)21-12-18(4)23(32-6)16-25(21)34-27;/h11-16,30H,7-10H2,1-6H3;1H/q+1;/p-1 |
InChIK : FQITWMPLHQNZBR-UHFFFAOYSA-M |
CanonicalSyTyLFy : 39bd3380c0b81003 |
TotalMolweight : 624.602 |
Molweight : 497.702 |
MonoisotopicMass : 497.193258 |
CLogP : 1.4626 |
CLogS : -5.811 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 379.52 |
Relative PSA : 0.20357 |
PolarSurfaceArea : 99.35 |
Druglikeness : 3.5049 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.34699 |
Molecular Complexity : 0.94439 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 15 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
2 Click to Load Molecule - Benzothiazolium, 3-ethyl-2-[2-[[3-(2-hydroxyethyl)-6-methoxy-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
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